LAMMPS (4 Jan 2019)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.62 | 12.08 | 13.84 Mbytes
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
       0            0   -1884.3081   -1884.3081    27186.178   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79987            0    168.88452 
      10    1288.6116   -1989.6644   -1912.8422   -19456.355   -2734.6769    -15.60722    0.2017796            0    54.629559    3.1252284     -77.7067            0    14.933902   -5.8108544    843.92073   -180.43321            0    107.75934 
      20    538.95818   -1942.7037   -1910.5731   -10725.629   -2803.7394    7.9078295  0.077926694            0     81.61005   0.22951941   -57.557106            0    30.331206   -10.178049     878.9901   -159.68969            0    89.313929 
      30    463.09529   -1933.5765   -1905.9685   -33255.529    -2749.859   -8.0154758  0.027628845            0    81.627406    0.1197241    -50.26229            0     20.82031   -9.6327013    851.88715   -149.49497            0    79.205706 
      40    885.49462   -1958.9125   -1906.1227   -4814.6528   -2795.6439    9.1506212   0.13747486            0     70.94804   0.24360501   -57.862675            0    19.076509   -11.141214     873.7389   -159.99391            0    92.434076 
      50    861.16112   -1954.4601    -1903.121   -1896.6704   -2784.8452    3.8270543   0.15793292            0    79.851662    3.3492078   -78.066133            0    32.628979   -7.9565431    872.81857    -190.9857            0    114.75999 
      60    1167.7837   -1971.8434   -1902.2245   -3482.8961   -2705.8635   -17.121601   0.22749083            0    44.507696    7.8559922   -74.789025            0    16.256492   -4.6046625    835.83053   -188.33688            0    114.19412 
      70    1439.9917   -1989.3024   -1903.4555    23845.887   -2890.7894    31.958677   0.26671714            0    85.758424    3.1804092   -71.002955            0    24.357221   -10.311284    905.86805   -175.38496            0     106.7967 
      80    502.39695   -1930.7548   -1900.8039   -20356.331   -2703.8113   -18.662598   0.11286102            0    99.803743    2.0329429   -76.171299            0    19.236922   -6.2786652     826.4744   -166.03139            0    92.539525 
      90    749.08478    -1946.984   -1902.3264    17798.605   -2863.7581    42.068587   0.24338052            0    96.181622   0.96184063   -69.955519            0    24.615456   -11.582749    903.68853   -190.13827            0    120.69126 
     100    1109.6952   -1968.5879   -1902.4321   -4490.2728   -2755.8985   -7.1225966   0.21757682            0    61.805902    7.0826502    -75.64544            0    20.115369   -6.2372513    863.56451   -198.56956            0    122.09944 
Loop time of 0.634333 on 4 procs for 100 steps with 21 atoms

Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s
93.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.53395    | 0.5352     | 0.53805    |   0.2 | 84.37
Neigh   | 0.0088253  | 0.012023   | 0.016203   |   2.4 |  1.90
Comm    | 0.0051677  | 0.0081     | 0.0093861  |   1.9 |  1.28
Output  | 0.00049353 | 0.00054371 | 0.00058222 |   0.0 |  0.09
Modify  | 0.074155   | 0.078299   | 0.081472   |   0.9 | 12.34
Other   |            | 0.0001715  |            |       |  0.03

Nlocal:    5.25 ave 15 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    355.5 ave 432 max 282 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    298.75 ave 822 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
FullNghs:  326.5 ave 927 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 1306
Ave neighs/atom = 62.1905
Neighbor list builds = 10
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
